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ZnFeAsHO5

Alexandria ALEX

Alex-ID: agm006337093 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
ZnFeAsHO5
Alex-ID
agm006337093
Elements
5
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
243.14
ų
Cell a
5.5114
Å
Cell b
5.8146
Å
Cell c
7.7888
Å
α angle
95.43
°
β angle
100.90
°
γ angle
93.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnFeAsHO5
Zn
2.00 · 11.1%
Fe
2.00 · 11.1%
As
2.00 · 11.1%
H
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7440
eV/atom
Corrected total energy
-116.2343
eV
Raw total energy
-103.7454
eV

Electronic Structure

Indirect band gap
1.6246
eV
Direct band gap
1.6403
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABCDE5_15_spg2

Decomposition

ZnFeAsHO5

Computed at

2024-02-25 10:43:58

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337093).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006337093
data_agm006337093
_cell_length_a     5.51139
_cell_length_b     5.81457
_cell_length_c     7.78876
_cell_angle_alpha  95.42755
_cell_angle_beta   100.90021
_cell_angle_gamma  93.66108
_cell_volume       243.14496
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Zn1 Zn 0.60971 0.20146 0.63812 1.00000
  Zn2 Zn 0.39029 0.79854 0.36188 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.50000 0.00000 1.00000
  As1 As 0.55887 0.30493 0.22233 1.00000
  As2 As 0.44113 0.69507 0.77767 1.00000
  H1 H 0.07355 0.25540 0.71972 1.00000
  H2 H 0.92645 0.74460 0.28028 1.00000
  O1 O 0.36224 0.42062 0.66994 1.00000
  O2 O 0.63776 0.57938 0.33006 1.00000
  O3 O 0.93859 0.22774 0.78434 1.00000
  O4 O 0.06141 0.77226 0.21566 1.00000
  O5 O 0.24949 0.27651 0.12461 1.00000
  O6 O 0.75051 0.72349 0.87539 1.00000
  O7 O 0.59984 0.10720 0.37814 1.00000
  O8 O 0.40016 0.89280 0.62186 1.00000
  O9 O 0.73917 0.24764 0.06997 1.00000
  O10 O 0.26083 0.75236 0.93003 1.00000
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